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Information card for entry 2017977
Preview
| Coordinates | 2017977.cif |
|---|---|
| Structure factors | 2017977.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Hexakis(urea-κ<i>O</i>)zinc(II) dinitrate |
|---|---|
| Formula | C6 H24 N14 O12 Zn |
| Calculated formula | C6 H24 N14 O12 Zn |
| SMILES | C(N)(=[O][Zn]([O]=C(N)N)([O]=C(N)N)([O]=C(N)N)([O]=C(N)N)[O]=C(N)N)N.N(=O)(=O)[O-].N(=O)(=O)[O-] |
| Title of publication | Hexakis(urea-κ<i>O</i>)zinc(II) dinitrate at 110 and 250K: uniaxial negative thermal expansion |
| Authors of publication | Smeets, Stef; Lutz, Martin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | m50 - m55 |
| a | 17.0337 ± 0.0006 Å |
| b | 18.0092 ± 0.0005 Å |
| c | 7.355 ± 0.0002 Å |
| α | 90° |
| β | 109.651 ± 0.002° |
| γ | 90° |
| Cell volume | 2124.84 ± 0.11 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0261 |
| Residual factor for significantly intense reflections | 0.0222 |
| Weighted residual factors for significantly intense reflections | 0.0573 |
| Weighted residual factors for all reflections included in the refinement | 0.0589 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017977.cif 2017977.hkl |
| 180848 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/79. |
2017977.cif 2017977.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017977.cif 2017977.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017977.cif 2017977.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017977.cif 2017977.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017977.cif 2017977.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2017977.cif 2017977.hkl |
| 12071 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2017977, 2017978 via cif-deposit CGI script. |
2017977.cif |
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Users of the data should acknowledge the original authors of the
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